4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide

C27H35ClN4O4S — CID 67192929

About 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide (PubChem CID 67192929) has the molecular formula C27H35ClN4O4S and a molecular weight of 547.12 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide
• PubChem CID: 67192929
• Molecular Formula: C27H35ClN4O4S
• Molecular Weight: 547.12 g/mol
• Exact Mass: 546.21
• IUPAC Name: 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide
• SMILES: CCN1CCC[C@@H]1CNC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H35ClN4O4S/c1-2-31-17-5-6-23(31)18-30-26(33)21-10-8-20(9-11-21)19-32(25-7-3-4-16-29-27(25)34)37(35,36)24-14-12-22(28)13-15-24/h8-15,23,25H,2-7,16-19H2,1H3,(H,29,34)(H,30,33)/t23-,25-/m1/s1
• InChIKey: DKGPPWCRCSIZEL-ILBGXUMGSA-N
• XLogP: 3.41
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.12
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide?

The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide (CID 67192929) is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide.

What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide?

The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide is CCN1CCC[C@@H]1CNC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide?

The InChIKey is DKGPPWCRCSIZEL-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H35ClN4O4S/c1-2-31-17-5-6-23(31)18-30-26(33)21-10-8-20(9-11-21)19-32(25-7-3-4-16-29-27(25)34)37(35,36)24-14-12-22(28)13-15-24/h8-15,23,25H,2-7,16-19H2,1H3,(H,29,34)(H,30,33)/t23-,25-/m1/s1.

What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide?

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide has a molecular weight of 547.12 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 67192929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).